4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline

C54H74N3OS4+ — CID 73295895

About 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline

4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline (PubChem CID 73295895) has the molecular formula C54H74N3OS4+ and a molecular weight of 909.47 g/mol. Its IUPAC name is 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline.

Molecular Properties

• Compound Name: 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline
• PubChem CID: 73295895
• Molecular Formula: C54H74N3OS4+
• Molecular Weight: 909.47 g/mol
• Exact Mass: 908.47
• IUPAC Name: 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline
• SMILES: CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(N(CCSCCSCC)CCSCCSCC)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C54H74N3OS4/c1-9-32-56-48-22-15-13-20-46(48)53(5,6)50(56)30-24-42-18-17-19-43(25-31-51-54(7,8)47-21-14-16-23-49(47)57(51)33-10-2)52(42)58-45-28-26-44(27-29-45)55(34-36-61-40-38-59-11-3)35-37-62-41-39-60-12-4/h13-16,20-31H,9-12,17-19,32-41H2,1-8H3/q+1
• InChIKey: QAGZOBDOIPDRAZ-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 18.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.47
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline?

The IUPAC name of 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline (CID 73295895) is 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline.

What is the SMILES notation for 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline?

The canonical SMILES for 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(N(CCSCCSCC)CCSCCSCC)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline?

The InChIKey is QAGZOBDOIPDRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74N3OS4/c1-9-32-56-48-22-15-13-20-46(48)53(5,6)50(56)30-24-42-18-17-19-43(25-31-51-54(7,8)47-21-14-16-23-49(47)57(51)33-10-2)52(42)58-45-28-26-44(27-29-45)55(34-36-61-40-38-59-11-3)35-37-62-41-39-60-12-4/h13-16,20-31H,9-12,17-19,32-41H2,1-8H3/q+1.

What are the key properties of 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline?

4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline has a molecular weight of 909.47 g/mol, XLogP of 14.34, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxy-N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]aniline is sourced from PubChem (CID 73295895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).